Detailed information for compound 1384570

Basic information

Technical information
  • TDR Targets ID: 1384570
  • Name: 8-(furan-2-ylmethylamino)-3-methyl-7-(3-pheny lpropyl)purine-2,6-dione
  • MW: 379.412 | Formula: C20H21N5O3
  • H donors: 2 H acceptors: 3 LogP: 2.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)n(c2c1n(CCCc1ccccc1)c(n2)NCc1ccco1)C
  • InChi: 1S/C20H21N5O3/c1-24-17-16(18(26)23-20(24)27)25(11-5-9-14-7-3-2-4-8-14)19(22-17)21-13-15-10-6-12-28-15/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,21,22)(H,23,26,27)
  • InChiKey: OJQJQQOSWGKJRP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2-furylmethylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
  • 8-(2-furylmethylamino)-3-methyl-7-(3-phenylpropyl)xanthine
  • MLS000037487
  • SMR000040496
  • ST5452253
  • Oprea1_779063
  • ZINC00629148

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.756 0.7558
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0473 0.2977 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1241 0.9932 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0898 0.6827 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1241 0.9932 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0473 0.2977 0.2839
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0473 0.2977 1
Schistosoma mansoni pyruvate carboxylase 0.0473 0.2977 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0473 0.2977 0.2839
Leishmania major acetyl-CoA carboxylase, putative 0.1241 0.9932 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0419 0.0419
Mycobacterium ulcerans zinc metalloprotease 0.019 0.0419 0.0723
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1198 0.9538 0.9538
Echinococcus granulosus endothelin converting enzyme 1 0.019 0.0419 0.0205
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0473 0.2977 0.2839
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.019 0.0419 0.0205
Chlamydia trachomatis biotin carboxylase 0.0429 0.2583 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0419 0.0419
Mycobacterium ulcerans pyruvate carboxylase 0.0473 0.2977 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0473 0.2977 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0473 0.2977 0.2839
Toxoplasma gondii peptidase family M13 protein 0.019 0.0419 0.0205
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0473 0.2977 0.2839
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.019 0.0419 0.0723
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0473 0.2977 1
Schistosoma mansoni acetyl-CoA carboxylase 0.1241 0.9932 1
Echinococcus multilocularis endothelin converting enzyme 1 0.019 0.0419 0.0205
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0473 0.2977 0.5074
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0473 0.2977 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0212 0.0614 0.5
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.1241 0.9932 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1241 0.9932 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1249 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0473 0.2977 1
Leishmania major carboxylase, putative 0.0473 0.2977 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0212 0.0614 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0768 0.5653 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0473 0.2977 1
Brugia malayi Carboxyl transferase domain containing protein 0.1198 0.9538 0.9518
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0473 0.2977 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0419 0.0419
Toxoplasma gondii pyruvate carboxylase 0.0473 0.2977 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0898 0.6827 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.1241 0.9932 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0473 0.2977 0.5074
Mycobacterium leprae probable zinc metalloprotease 0.019 0.0419 0.0723
Trypanosoma brucei unspecified product 0.0311 0.1511 0.1329
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0473 0.2977 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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